[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid

C25H28BrN4O6P — CID 71563039

IUPAC[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(Cc1cc(-c2ccccc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18?/m0/s1
InChIKeyHXHLWPVBBLIGJV-MZQXSQAVSA-N
MW591.40 g/mol
LogP2.35
Rot. Bonds11

About [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid

[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid (PubChem CID 71563039) has the molecular formula C25H28BrN4O6P and a molecular weight of 591.40 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid
PubChem CID71563039
Molecular FormulaC25H28BrN4O6P
Molecular Weight591.40 g/mol
Exact Mass590.09
IUPAC Name[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(=O)C(Cc1cc(-c2ccccc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O
InChIInChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18?/m0/s1
InChIKeyHXHLWPVBBLIGJV-MZQXSQAVSA-N
XLogP2.35
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.40
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid with MolForge

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Related Compounds

Rxp470.1
CID 44580458
N-[(2s)-3-[(R)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-{[3-(3'-Chlorobiphenyl-4-Yl)-1,2-Oxazol-5-Yl]methyl}propanoyl]-L-Alanyl-L-Alaninamide
CID 70698422
N-{(2s)-3-[(S)-(4-Bromophenyl)(Hydroxy)phosphoryl]-2-[(3-Phenyl-1,2-Oxazol-5-Yl)methyl]propanoyl}-L-Alpha-Glutamyl-L-Alpha-Glutamine
CID 70698423
[(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
CID 137650040
(4R)-5-amino-4-[[(2S)-2-[[2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 70701992
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 155561622
(4R)-5-amino-4-[[(2R)-2-[[(2R)-2-[[(4-bromophenyl)-hydroxyphosphoryl]methyl]-3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 168285687
(3S,6S)-4-(5-(4-Bromophenyl)isoxazole-3-carbonyl)-3,6-diisobutylpiperazin-2-one
CID 68159012
3-{[1-(2-Acetamido-4-methylpentanoyl)pyrrolidin-2-yl](hydroxy)phosphoryl}-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
CID 91895993
5-(4-bromophenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 3242684
5-(4-bromophenyl)-N-propan-2-yl-3-isoxazolecarboxamide
CID 3244552
5-(4-bromophenyl)-N-(1-phenylethyl)isoxazole-3-carboxamide
CID 3245735

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid?
The IUPAC name of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid (CID 71563039) is [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid.
What is the SMILES notation for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid?
The canonical SMILES for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid is C[C@H](NC(=O)[C@H](C)NC(=O)C(Cc1cc(-c2ccccc2)no1)CP(=O)(O)c1ccc(Br)cc1)C(N)=O.
What is the InChIKey of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid?
The InChIKey is HXHLWPVBBLIGJV-MZQXSQAVSA-N. The full InChI is InChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18?/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid?
[(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid has a molecular weight of 591.40 g/mol, XLogP of 2.35, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxo-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propyl]-(4-bromophenyl)phosphinic acid is sourced from PubChem (CID 71563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).